1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase ID: 773460
• Molecular Formular: C19H25N5O4
• Molecular Mass: 387.4329
• Monoisotopic Mass: 387.19065431
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)N[C@@H]2[C@@H](N3CCCC3)COC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N[C@H]1COC[C@@H]1N1CCCC1)c1nnc(o1)C
• InChI: InChI=1S/C19H25N5O4/c1-12-22-23-18(28-12)13-5-6-17(26-2)14(9-13)20-19(25)21-15-10-27-11-16(15)24-7-3-4-8-24/h5-6,9,15-16H,3-4,7-8,10-11H2,1-2H3,(H2,20,21,25)/t15-,16-/m0/s1
• InChIKey: NFCJNBATDXSCGW-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC Traditional name: 1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• Synonyms: N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.2
• LOG S: -3.05
• Polar Surface Area: 101.75 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 2

JChem

• Molar Refractivity: 115.4005 cm^3
• Polarizability: 39.711388 Å^3
• Polar Surface Area: 101.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.79362
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.022975
• LogD (pH = 7.4): -0.26480374
• Log P: 0.39816582